CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188335_p0 (2530305)

Formula C₁₉H₂₂N₄O₄

MW 370.41

InChIKey PBIMLTMTBOZZJL-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.5007

PSA 97.64

MR 99.4199

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.37782

PM7_Total_Energy_ev -4553.2696

PM7_Electronic_Energy_ev -33700.54978

PM7_Dipole_Debye 2.77002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 403.95

PM7_COSMO_Volue_cubic_ang 445.71

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 2.5285415515653775

OPENEYE_Name 2-[4-[[2-(benzimidazol-1-yl)ethylamino]methyl]-3-methoxy-phenoxy]ethanehydroxamic acid

SMILES c1ccc2c(c1)ncn2CCNCc3ccc(cc3OC)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(c(c1)OC)CNCCn1cnc2c1cccc2

InChI 1/C19H22N4O4/c1-26-18-10-15(27-12-19(24)22-25)7-6-14(18)11-20-8-9-23-13-21-16-4-2-3-5-17(16)23/h2-7,10,13,20,25H,8-9,11-12H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C19H22N4O4/c1-26-18-10-15(27-12-19(24)22-25)7-6-14(18)11-20-8-9-23-13-21-16-4-2-3-5-17(16)23/h2-7,10,13,20,25H,8-9,11-12H2,1H3,(H,22,24)

AuxInfo 1/1/N:15,1,2,4,5,3,6,19,18,7,16,17,8,9,12,10,11,13,14,23,20,22,21,24,25,26,27/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;d5s10;s6d7;s7d9;;;s9;s14;;s18;d8s10;s8s11s18;s14;s16s19;d14;s22;s13s15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s25;/rC:;0,1.0058,0;6.9813,3.9926,0;.868,-.4979,0;.868,1.5137,0;7.9594,4.2004,0;7.6037,5.8987,0;3.2858,.5022,0;6.3109,4.7416,0;1.736,-.0013,0;1.736,1.0058,0;8.2741,5.1497,0;6.6187,5.6985,0;9.8796,7.2526,0;4.973,6.2386,0;4.5991,4.3778,0;9.5664,6.3029,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;9.2138,7.9987,0;3.621,4.1699,0;10.8587,7.4562,0;9.527,8.9484,0;5.9518,6.4436,0;9.2531,5.3532,0;-.4327,-.2506,0;-.4337,1.2545,0;6.826,3.5173,0;.8677,-.9979,0;.868,2.0137,0;8.2929,3.8279,0;7.761,6.3733,0;3.7858,.5022,0;5.0755,5.7492,0;4.8705,6.728,0;4.4836,6.1361,0;4.703,3.8887,0;4.4952,4.8669,0;10.0412,6.1463,0;9.0915,6.4595,0;3.4784,2.1133,0;2.5273,2.4224,0;2.8364,3.3734,0;3.7874,3.0644,0;8.7242,7.8969,0;3.2864,4.5415,0;9.1941,9.3214,0;

Duplicates CHEMBL5188335_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p0.sdf

Formula	C₁₉H₂₂N₄O₄
MW	370.41
InChIKey	PBIMLTMTBOZZJL-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.5007
PSA	97.64
MR	99.4199
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.37782
PM7_Total_Energy_ev	-4553.2696
PM7_Electronic_Energy_ev	-33700.54978
PM7_Dipole_Debye	2.77002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	403.95
PM7_COSMO_Volue_cubic_ang	445.71
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	2.5285415515653775
OPENEYE_Name	2-[4-[[2-(benzimidazol-1-yl)ethylamino]methyl]-3-methoxy-phenoxy]ethanehydroxamic acid
SMILES	c1ccc2c(c1)ncn2CCNCc3ccc(cc3OC)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(c(c1)OC)CNCCn1cnc2c1cccc2
InChI	1/C19H22N4O4/c1-26-18-10-15(27-12-19(24)22-25)7-6-14(18)11-20-8-9-23-13-21-16-4-2-3-5-17(16)23/h2-7,10,13,20,25H,8-9,11-12H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C19H22N4O4/c1-26-18-10-15(27-12-19(24)22-25)7-6-14(18)11-20-8-9-23-13-21-16-4-2-3-5-17(16)23/h2-7,10,13,20,25H,8-9,11-12H2,1H3,(H,22,24)
AuxInfo	1/1/N:15,1,2,4,5,3,6,19,18,7,16,17,8,9,12,10,11,13,14,23,20,22,21,24,25,26,27/F:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;d5s10;s6d7;s7d9;;;s9;s14;;s18;d8s10;s8s11s18;s14;s16s19;d14;s22;s13s15;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;s25;/rC:;0,1.0058,0;6.9813,3.9926,0;.868,-.4979,0;.868,1.5137,0;7.9594,4.2004,0;7.6037,5.8987,0;3.2858,.5022,0;6.3109,4.7416,0;1.736,-.0013,0;1.736,1.0058,0;8.2741,5.1497,0;6.6187,5.6985,0;9.8796,7.2526,0;4.973,6.2386,0;4.5991,4.3778,0;9.5664,6.3029,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;9.2138,7.9987,0;3.621,4.1699,0;10.8587,7.4562,0;9.527,8.9484,0;5.9518,6.4436,0;9.2531,5.3532,0;-.4327,-.2506,0;-.4337,1.2545,0;6.826,3.5173,0;.8677,-.9979,0;.868,2.0137,0;8.2929,3.8279,0;7.761,6.3733,0;3.7858,.5022,0;5.0755,5.7492,0;4.8705,6.728,0;4.4836,6.1361,0;4.703,3.8887,0;4.4952,4.8669,0;10.0412,6.1463,0;9.0915,6.4595,0;3.4784,2.1133,0;2.5273,2.4224,0;2.8364,3.3734,0;3.7874,3.0644,0;8.7242,7.8969,0;3.2864,4.5415,0;9.1941,9.3214,0;
Duplicates	CHEMBL5188335_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188335_p0.sdf